methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate

C19H16N2O3S — CID 76859833

IUPACmethyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)12-20-17(22)10-11-18-21-15-4-2-3-5-16(15)25-18/h2-11H,12H2,1H3,(H,20,22)
InChIKeyBITPOVCACWWSLR-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.41
Rot. Bonds5

About methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate

methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate (PubChem CID 76859833) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
PubChem CID76859833
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C=Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)12-20-17(22)10-11-18-21-15-4-2-3-5-16(15)25-18/h2-11H,12H2,1H3,(H,20,22)
InChIKeyBITPOVCACWWSLR-UHFFFAOYSA-N
XLogP3.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]-N-ethylbenzamide
CID 76868037
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905093
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
methyl 4-[[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]methyl]benzoate
CID 8801767
(E)-3-(1,3-benzothiazol-2-yl)-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]prop-2-enamide
CID 131903039
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
methyl 4-[[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]methyl]benzoate
CID 17423421
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate (CID 76859833) is methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C=Cc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate?
The InChIKey is BITPOVCACWWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)14-8-6-13(7-9-14)12-20-17(22)10-11-18-21-15-4-2-3-5-16(15)25-18/h2-11H,12H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate?
methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1,3-benzothiazol-2-yl)prop-2-enoylamino]methyl]benzoate is sourced from PubChem (CID 76859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).